3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 736324
• 分子式: C24H34N4O2S
• 平均质量: 442.61736
• 单一同位素质量: 442.24024735
• SMILES: n1nc(oc1CCC(=O)N1CCC(N2CCSCC2)CC1)CCCCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C24H34N4O2S/c29-24(28-14-12-21(13-15-28)27-16-18-31-19-17-27)11-10-23-26-25-22(30-23)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,21H,4-5,8-19H2
• InChIKey: JJXLYOWROIHSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 4-(1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-piperidinyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7390258
• LogD (pH = 7.4): 0.98991495
• Log P: 2.2220979
• 摩尔折射率: 127.71 cm^3
• 极化性: 48.680153 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -4.56
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 9